(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C25H13F5N2O — CID 126044957

About (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126044957) has the molecular formula C25H13F5N2O and a molecular weight of 452.38 g/mol. Its IUPAC name is (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126044957
• Molecular Formula: C25H13F5N2O
• Molecular Weight: 452.38 g/mol
• Exact Mass: 452.09
• IUPAC Name: (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C25H13F5N2O/c1-12-17(25(33)32(31-12)24-22(29)20(27)19(26)21(28)23(24)30)11-18-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)18/h2-11H,1H3/b17-11+
• InChIKey: VXUDPUKELOGYLN-GZTJUZNOSA-N
• XLogP: 6.49
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.38
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126044957) is (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1c2ccccc2cc2ccccc12.

What is the InChIKey of (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is VXUDPUKELOGYLN-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H13F5N2O/c1-12-17(25(33)32(31-12)24-22(29)20(27)19(26)21(28)23(24)30)11-18-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)18/h2-11H,1H3/b17-11+.

What are the key properties of (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 452.38 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126044957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).